2-[2-[3-[2-[5-[bis[3-(trioxidanylsulfanyl)propyl]amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-[6-[2-(2-methylidene-5-oxopyrrol-1-yl)ethylamino]-6-oxohexyl]benzo[e]indol-3-ium-7-sulfonic acid

C56H71ClN5O14S4+ — CID 159170375

About 2-[2-[3-[2-[5-[bis[3-(trioxidanylsulfanyl)propyl]amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-[6-[2-(2-methylidene-5-oxopyrrol-1-yl)ethylamino]-6-oxohexyl]benzo[e]indol-3-ium-7-sulfonic acid

2-[2-[3-[2-[5-[bis[3-(trioxidanylsulfanyl)propyl]amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-[6-[2-(2-methylidene-5-oxopyrrol-1-yl)ethylamino]-6-oxohexyl]benzo[e]indol-3-ium-7-sulfonic acid (PubChem CID 159170375) has the molecular formula C56H71ClN5O14S4+ and a molecular weight of 1201.93 g/mol. Its IUPAC name is 2-[2-[3-[2-[5-[bis[3-(trioxidanylsulfanyl)propyl]amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-[6-[2-(2-methylidene-5-oxopyrrol-1-yl)ethylamino]-6-oxohexyl]benzo[e]indol-3-ium-7-sulfonic acid.

Molecular Properties

• Compound Name: 2-[2-[3-[2-[5-[bis[3-(trioxidanylsulfanyl)propyl]amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-[6-[2-(2-methylidene-5-oxopyrrol-1-yl)ethylamino]-6-oxohexyl]benzo[e]indol-3-ium-7-sulfonic acid
• PubChem CID: 159170375
• Molecular Formula: C56H71ClN5O14S4+
• Molecular Weight: 1201.93 g/mol
• Exact Mass: 1200.36
• IUPAC Name: 2-[2-[3-[2-[5-[bis[3-(trioxidanylsulfanyl)propyl]amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-[6-[2-(2-methylidene-5-oxopyrrol-1-yl)ethylamino]-6-oxohexyl]benzo[e]indol-3-ium-7-sulfonic acid
• SMILES: C=C1C=CC(=O)N1CCNC(=O)CCCCC[N+]1=C(C=CC2=C(Cl)C(=CC=C3N(CCCS(=O)(=O)O)c4ccc(N(CCCSOOO)CCCSOOO)cc4C3(C)C)CCC2)C(C)(C)c2c1ccc1cc(S(=O)(=O)O)ccc21
• InChI: InChI=1S/C56H70ClN5O14S4/c1-39-16-27-52(64)60(39)33-28-58-51(63)15-7-6-8-31-62-48-23-17-42-37-44(80(70,71)72)21-22-45(42)53(48)56(4,5)50(62)26-19-41-14-9-13-40(54(41)57)18-25-49-55(2,3)46-38-43(20-24-47(46)61(49)32-12-36-79(67,68)69)59(29-10-34-77-75-73-65)30-11-35-78-76-74-66/h16-27,37-38H,1,6-15,28-36H2,2-5H3,(H4-,58,63,65,66,67,68,69,70,71,72)/p+1
• InChIKey: JLHKGNGIZLHRNH-UHFFFAOYSA-O
• XLogP: 10.90
• TPSA: 245.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 30
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1201.93
LogP ≤ 5	10.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[2-[5-[bis[3-(trioxidanylsulfanyl)propyl]amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-[6-[2-(2-methylidene-5-oxopyrrol-1-yl)ethylamino]-6-oxohexyl]benzo[e]indol-3-ium-7-sulfonic acid?

The IUPAC name of 2-[2-[3-[2-[5-[bis[3-(trioxidanylsulfanyl)propyl]amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-[6-[2-(2-methylidene-5-oxopyrrol-1-yl)ethylamino]-6-oxohexyl]benzo[e]indol-3-ium-7-sulfonic acid (CID 159170375) is 2-[2-[3-[2-[5-[bis[3-(trioxidanylsulfanyl)propyl]amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-[6-[2-(2-methylidene-5-oxopyrrol-1-yl)ethylamino]-6-oxohexyl]benzo[e]indol-3-ium-7-sulfonic acid.

What is the SMILES notation for 2-[2-[3-[2-[5-[bis[3-(trioxidanylsulfanyl)propyl]amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-[6-[2-(2-methylidene-5-oxopyrrol-1-yl)ethylamino]-6-oxohexyl]benzo[e]indol-3-ium-7-sulfonic acid?

The canonical SMILES for 2-[2-[3-[2-[5-[bis[3-(trioxidanylsulfanyl)propyl]amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-[6-[2-(2-methylidene-5-oxopyrrol-1-yl)ethylamino]-6-oxohexyl]benzo[e]indol-3-ium-7-sulfonic acid is C=C1C=CC(=O)N1CCNC(=O)CCCCC[N+]1=C(C=CC2=C(Cl)C(=CC=C3N(CCCS(=O)(=O)O)c4ccc(N(CCCSOOO)CCCSOOO)cc4C3(C)C)CCC2)C(C)(C)c2c1ccc1cc(S(=O)(=O)O)ccc21.

What is the InChIKey of 2-[2-[3-[2-[5-[bis[3-(trioxidanylsulfanyl)propyl]amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-[6-[2-(2-methylidene-5-oxopyrrol-1-yl)ethylamino]-6-oxohexyl]benzo[e]indol-3-ium-7-sulfonic acid?

The InChIKey is JLHKGNGIZLHRNH-UHFFFAOYSA-O. The full InChI is InChI=1S/C56H70ClN5O14S4/c1-39-16-27-52(64)60(39)33-28-58-51(63)15-7-6-8-31-62-48-23-17-42-37-44(80(70,71)72)21-22-45(42)53(48)56(4,5)50(62)26-19-41-14-9-13-40(54(41)57)18-25-49-55(2,3)46-38-43(20-24-47(46)61(49)32-12-36-79(67,68)69)59(29-10-34-77-75-73-65)30-11-35-78-76-74-66/h16-27,37-38H,1,6-15,28-36H2,2-5H3,(H4-,58,63,65,66,67,68,69,70,71,72)/p+1.

What are the key properties of 2-[2-[3-[2-[5-[bis[3-(trioxidanylsulfanyl)propyl]amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-[6-[2-(2-methylidene-5-oxopyrrol-1-yl)ethylamino]-6-oxohexyl]benzo[e]indol-3-ium-7-sulfonic acid?

2-[2-[3-[2-[5-[bis[3-(trioxidanylsulfanyl)propyl]amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-[6-[2-(2-methylidene-5-oxopyrrol-1-yl)ethylamino]-6-oxohexyl]benzo[e]indol-3-ium-7-sulfonic acid has a molecular weight of 1201.93 g/mol, XLogP of 10.90, 30 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[2-[5-[bis[3-(trioxidanylsulfanyl)propyl]amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-[6-[2-(2-methylidene-5-oxopyrrol-1-yl)ethylamino]-6-oxohexyl]benzo[e]indol-3-ium-7-sulfonic acid is sourced from PubChem (CID 159170375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).